2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide

C25H18Br2N2O2 — CID 57404428

IUPAC2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide
SMILESO=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C25H18BrN2O2.BrH/c26-21-9-5-18(6-10-21)23(29)16-27-13-14-28(17-27)22-11-7-19(8-12-22)25-15-20-3-1-2-4-24(20)30-25;/h1-15,17H,16H2;1H/q+1;/p-1
InChIKeySXOQSSLMYDRUCB-UHFFFAOYSA-M
MW538.24 g/mol
LogP2.83
Rot. Bonds5

About 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide

2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide (PubChem CID 57404428) has the molecular formula C25H18Br2N2O2 and a molecular weight of 538.24 g/mol. Its IUPAC name is 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide
PubChem CID57404428
Molecular FormulaC25H18Br2N2O2
Molecular Weight538.24 g/mol
Exact Mass535.97
IUPAC Name2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide
SMILESO=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C25H18BrN2O2.BrH/c26-21-9-5-18(6-10-21)23(29)16-27-13-14-28(17-27)22-11-7-19(8-12-22)25-15-20-3-1-2-4-24(20)30-25;/h1-15,17H,16H2;1H/q+1;/p-1
InChIKeySXOQSSLMYDRUCB-UHFFFAOYSA-M
XLogP2.83
TPSA39.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide?
The IUPAC name of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide (CID 57404428) is 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide.
What is the SMILES notation for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide?
The canonical SMILES for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide is O=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccc(Br)cc1.[Br-].
What is the InChIKey of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide?
The InChIKey is SXOQSSLMYDRUCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18BrN2O2.BrH/c26-21-9-5-18(6-10-21)23(29)16-27-13-14-28(17-27)22-11-7-19(8-12-22)25-15-20-3-1-2-4-24(20)30-25;/h1-15,17H,16H2;1H/q+1;/p-1.
What are the key properties of 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide?
2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide has a molecular weight of 538.24 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone bromide is sourced from PubChem (CID 57404428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).